USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0887 X(o=-0.089,f=-0.016) USER MOD Single : A 5 CYS SG : rot -103:sc= 1.53 USER MOD Single : A 14 CYS SG : rot -150:sc= -2.66! USER MOD Single : A 17 ASN : amide:sc= -0.154 K(o=-0.15,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.351 -10.025 -5.794 1.00 0.00 N ATOM 2 CA CYS A 1 -4.425 -8.874 -5.988 1.00 0.00 C ATOM 3 C CYS A 1 -3.254 -8.993 -5.013 1.00 0.00 C ATOM 4 O CYS A 1 -3.242 -9.840 -4.142 1.00 0.00 O ATOM 5 CB CYS A 1 -5.172 -7.565 -5.725 1.00 0.00 C ATOM 6 SG CYS A 1 -5.405 -6.110 -6.778 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.148 -9.945 -6.457 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.841 -10.914 -5.971 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.711 -10.021 -4.818 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.051 -8.880 -7.012 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.184 -7.877 -5.467 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.718 -7.172 -4.816 1.00 0.00 H new ATOM 0 HG CYS A 1 -6.115 -5.225 -6.144 1.00 0.00 H new ATOM 13 N ARG A 2 -2.269 -8.149 -5.151 1.00 0.00 N ATOM 14 CA ARG A 2 -1.099 -8.210 -4.232 1.00 0.00 C ATOM 15 C ARG A 2 -1.057 -6.937 -3.387 1.00 0.00 C ATOM 16 O ARG A 2 -1.686 -5.948 -3.707 1.00 0.00 O ATOM 17 CB ARG A 2 0.191 -8.321 -5.047 1.00 0.00 C ATOM 18 CG ARG A 2 0.293 -9.718 -5.664 1.00 0.00 C ATOM 19 CD ARG A 2 -0.716 -9.853 -6.806 1.00 0.00 C ATOM 20 NE ARG A 2 -0.745 -8.595 -7.603 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.365 -8.603 -8.851 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.003 -9.335 -9.723 1.00 0.00 N ATOM 23 NH2 ARG A 2 0.656 -7.883 -9.227 1.00 0.00 N ATOM 0 H ARG A 2 -2.224 -7.419 -5.862 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.191 -9.081 -3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.203 -7.565 -5.832 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.054 -8.131 -4.408 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.303 -9.889 -6.036 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.101 -10.476 -4.905 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.446 -10.693 -7.445 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.707 -10.064 -6.405 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.062 -7.726 -7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.799 -9.901 -9.429 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.706 -9.341 -10.699 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.157 -7.314 -8.545 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.953 -7.889 -10.203 1.00 0.00 H new ATOM 37 N GLN A 3 -0.324 -6.950 -2.308 1.00 0.00 N ATOM 38 CA GLN A 3 -0.250 -5.736 -1.449 1.00 0.00 C ATOM 39 C GLN A 3 1.187 -5.212 -1.415 1.00 0.00 C ATOM 40 O GLN A 3 2.070 -5.862 -0.895 1.00 0.00 O ATOM 41 CB GLN A 3 -0.696 -6.089 -0.029 1.00 0.00 C ATOM 42 CG GLN A 3 -1.493 -4.926 0.560 1.00 0.00 C ATOM 43 CD GLN A 3 -2.442 -5.450 1.639 1.00 0.00 C ATOM 44 OE1 GLN A 3 -3.572 -5.014 1.736 1.00 0.00 O ATOM 45 NE2 GLN A 3 -2.029 -6.376 2.461 1.00 0.00 N ATOM 0 H GLN A 3 0.225 -7.747 -1.985 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.904 -4.966 -1.858 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.306 -6.992 -0.042 1.00 0.00 H new ATOM 0 HB3 GLN A 3 0.173 -6.301 0.594 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -0.815 -4.186 0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.060 -4.425 -0.225 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.081 -6.743 2.381 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -2.655 -6.733 3.183 1.00 0.00 H new ATOM 63 N CYS A 5 1.584 -1.425 -1.348 1.00 0.00 N ATOM 64 CA CYS A 5 1.397 0.049 -1.251 1.00 0.00 C ATOM 65 C CYS A 5 1.333 0.646 -2.656 1.00 0.00 C ATOM 66 O CYS A 5 2.337 0.806 -3.321 1.00 0.00 O ATOM 67 CB CYS A 5 2.573 0.664 -0.490 1.00 0.00 C ATOM 68 SG CYS A 5 4.073 1.635 -0.190 1.00 0.00 S ATOM 0 HA CYS A 5 0.469 0.264 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.976 1.124 0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.959 -0.274 -0.091 1.00 0.00 H new ATOM 0 HG CYS A 5 5.098 0.839 -0.120 1.00 0.00 H new ATOM 73 N SER A 6 0.158 0.978 -3.112 1.00 0.00 N ATOM 74 CA SER A 6 0.027 1.567 -4.474 1.00 0.00 C ATOM 75 C SER A 6 -0.102 3.086 -4.352 1.00 0.00 C ATOM 76 O SER A 6 0.026 3.811 -5.320 1.00 0.00 O ATOM 77 CB SER A 6 -1.219 0.996 -5.154 1.00 0.00 C ATOM 0 H SER A 6 -0.718 0.867 -2.601 1.00 0.00 H new ATOM 0 HA SER A 6 0.906 1.323 -5.070 1.00 0.00 H new ATOM 82 N PHE A 7 -0.350 3.572 -3.166 1.00 0.00 N ATOM 83 CA PHE A 7 -0.484 5.044 -2.970 1.00 0.00 C ATOM 84 C PHE A 7 0.264 5.451 -1.698 1.00 0.00 C ATOM 85 O PHE A 7 -0.305 6.019 -0.788 1.00 0.00 O ATOM 86 CB PHE A 7 -1.964 5.421 -2.832 1.00 0.00 C ATOM 87 CG PHE A 7 -2.752 4.242 -2.309 1.00 0.00 C ATOM 88 CD1 PHE A 7 -3.085 3.187 -3.167 1.00 0.00 C ATOM 89 CD2 PHE A 7 -3.148 4.203 -0.967 1.00 0.00 C ATOM 90 CE1 PHE A 7 -3.814 2.095 -2.684 1.00 0.00 C ATOM 91 CE2 PHE A 7 -3.877 3.111 -0.483 1.00 0.00 C ATOM 92 CZ PHE A 7 -4.210 2.056 -1.342 1.00 0.00 C ATOM 0 H PHE A 7 -0.466 3.011 -2.322 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.062 5.563 -3.831 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -2.070 6.269 -2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.360 5.733 -3.798 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.779 3.216 -4.202 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.891 5.016 -0.305 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.071 1.282 -3.347 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.183 3.082 0.552 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.772 1.213 -0.969 1.00 0.00 H new ATOM 102 N GLY A 8 1.534 5.163 -1.626 1.00 0.00 N ATOM 103 CA GLY A 8 2.313 5.534 -0.412 1.00 0.00 C ATOM 104 C GLY A 8 3.433 6.503 -0.797 1.00 0.00 C ATOM 105 O GLY A 8 3.526 6.918 -1.935 1.00 0.00 O ATOM 0 H GLY A 8 2.066 4.687 -2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.657 5.995 0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.734 4.641 0.049 1.00 0.00 H new ATOM 109 N PRO A 9 4.253 6.834 0.169 1.00 0.00 N ATOM 110 CA PRO A 9 5.385 7.754 -0.031 1.00 0.00 C ATOM 111 C PRO A 9 6.543 7.030 -0.724 1.00 0.00 C ATOM 112 O PRO A 9 7.256 7.601 -1.525 1.00 0.00 O ATOM 113 CB PRO A 9 5.770 8.164 1.393 1.00 0.00 C ATOM 114 CG PRO A 9 5.237 7.051 2.326 1.00 0.00 C ATOM 115 CD PRO A 9 4.128 6.319 1.548 1.00 0.00 C ATOM 0 HA PRO A 9 5.139 8.608 -0.662 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.851 8.267 1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.334 9.129 1.651 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.035 6.362 2.603 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.846 7.475 3.251 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.264 5.238 1.583 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.143 6.530 1.964 1.00 0.00 H new ATOM 123 N PHE A 10 6.732 5.775 -0.422 1.00 0.00 N ATOM 124 CA PHE A 10 7.839 5.012 -1.062 1.00 0.00 C ATOM 125 C PHE A 10 7.257 3.822 -1.828 1.00 0.00 C ATOM 126 O PHE A 10 7.179 3.831 -3.041 1.00 0.00 O ATOM 127 CB PHE A 10 8.801 4.509 0.016 1.00 0.00 C ATOM 128 CG PHE A 10 9.947 5.483 0.156 1.00 0.00 C ATOM 129 CD1 PHE A 10 9.850 6.556 1.050 1.00 0.00 C ATOM 130 CD2 PHE A 10 11.107 5.313 -0.610 1.00 0.00 C ATOM 131 CE1 PHE A 10 10.912 7.459 1.178 1.00 0.00 C ATOM 132 CE2 PHE A 10 12.169 6.216 -0.482 1.00 0.00 C ATOM 133 CZ PHE A 10 12.071 7.289 0.412 1.00 0.00 C ATOM 0 H PHE A 10 6.167 5.245 0.241 1.00 0.00 H new ATOM 0 HA PHE A 10 8.379 5.660 -1.753 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.278 4.406 0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 10 9.178 3.521 -0.249 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.956 6.687 1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 10 11.182 4.485 -1.300 1.00 0.00 H new ATOM 0 HE1 PHE A 10 10.837 8.287 1.868 1.00 0.00 H new ATOM 0 HE2 PHE A 10 13.064 6.085 -1.073 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.890 7.986 0.511 1.00 0.00 H new ATOM 155 N PHE A 12 6.779 0.369 0.203 1.00 0.00 N ATOM 156 CA PHE A 12 7.154 -0.865 0.951 1.00 0.00 C ATOM 157 C PHE A 12 6.288 -1.001 2.207 1.00 0.00 C ATOM 158 O PHE A 12 6.434 -1.935 2.972 1.00 0.00 O ATOM 159 CB PHE A 12 8.630 -0.792 1.353 1.00 0.00 C ATOM 160 CG PHE A 12 8.803 0.192 2.488 1.00 0.00 C ATOM 161 CD1 PHE A 12 8.953 1.556 2.216 1.00 0.00 C ATOM 162 CD2 PHE A 12 8.816 -0.263 3.812 1.00 0.00 C ATOM 163 CE1 PHE A 12 9.115 2.467 3.267 1.00 0.00 C ATOM 164 CE2 PHE A 12 8.979 0.647 4.864 1.00 0.00 C ATOM 165 CZ PHE A 12 9.129 2.012 4.591 1.00 0.00 C ATOM 0 HA PHE A 12 6.992 -1.732 0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.983 -1.778 1.657 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.234 -0.486 0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.944 1.907 1.195 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.700 -1.316 4.022 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.229 3.520 3.056 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.989 0.296 5.885 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.256 2.714 5.402 1.00 0.00 H new ATOM 175 N VAL A 13 5.388 -0.083 2.430 1.00 0.00 N ATOM 176 CA VAL A 13 4.521 -0.170 3.638 1.00 0.00 C ATOM 177 C VAL A 13 3.317 -1.066 3.341 1.00 0.00 C ATOM 178 O VAL A 13 3.007 -1.976 4.083 1.00 0.00 O ATOM 179 CB VAL A 13 4.029 1.229 4.014 1.00 0.00 C ATOM 180 CG1 VAL A 13 3.375 1.186 5.395 1.00 0.00 C ATOM 181 CG2 VAL A 13 5.214 2.198 4.041 1.00 0.00 C ATOM 0 H VAL A 13 5.216 0.723 1.828 1.00 0.00 H new ATOM 0 HA VAL A 13 5.094 -0.591 4.464 1.00 0.00 H new ATOM 0 HB VAL A 13 3.300 1.567 3.277 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.025 2.183 5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.530 0.497 5.376 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.103 0.847 6.132 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.863 3.195 4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.944 1.860 4.777 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.680 2.230 3.056 1.00 0.00 H new ATOM 191 N CYS A 14 2.635 -0.809 2.258 1.00 0.00 N ATOM 192 CA CYS A 14 1.446 -1.633 1.900 1.00 0.00 C ATOM 193 C CYS A 14 0.253 -1.189 2.749 1.00 0.00 C ATOM 194 O CYS A 14 -0.091 -1.816 3.731 1.00 0.00 O ATOM 195 CB CYS A 14 1.743 -3.111 2.162 1.00 0.00 C ATOM 196 SG CYS A 14 2.641 -3.728 0.716 1.00 0.00 S ATOM 0 H CYS A 14 2.852 -0.059 1.602 1.00 0.00 H new ATOM 0 HA CYS A 14 1.214 -1.499 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.338 -3.231 3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.819 -3.670 2.311 1.00 0.00 H new ATOM 0 HG CYS A 14 2.390 -4.993 0.557 1.00 0.00 H new ATOM 214 N GLY A 16 -2.785 -0.771 1.423 1.00 0.00 N ATOM 215 CA GLY A 16 -4.019 -1.099 0.655 1.00 0.00 C ATOM 216 C GLY A 16 -3.691 -2.114 -0.441 1.00 0.00 C ATOM 217 O GLY A 16 -2.546 -2.456 -0.661 1.00 0.00 O ATOM 0 HA2 GLY A 16 -4.778 -1.505 1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.435 -0.194 0.213 1.00 0.00 H new ATOM 221 N ASN A 17 -4.687 -2.600 -1.130 1.00 0.00 N ATOM 222 CA ASN A 17 -4.431 -3.593 -2.211 1.00 0.00 C ATOM 223 C ASN A 17 -5.256 -3.227 -3.446 1.00 0.00 C ATOM 224 O ASN A 17 -6.075 -2.330 -3.413 1.00 0.00 O ATOM 225 CB ASN A 17 -4.832 -4.989 -1.726 1.00 0.00 C ATOM 226 CG ASN A 17 -6.315 -4.997 -1.352 1.00 0.00 C ATOM 227 OD1 ASN A 17 -6.908 -3.955 -1.153 1.00 0.00 O ATOM 228 ND2 ASN A 17 -6.943 -6.135 -1.247 1.00 0.00 N ATOM 0 H ASN A 17 -5.667 -2.352 -0.991 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.371 -3.587 -2.467 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.640 -5.725 -2.507 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.228 -5.273 -0.864 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.932 -6.151 -0.998 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.445 -7.009 -1.414 1.00 0.00 H new